Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement.
Bioorganic & Medicinal Chemistry Letters(2014)
摘要
With the emergence of drug-resistant strains and the cumulative toxicities associated with current therapies, demand remains for new inhibitors of HIV-1 replication. The inhibition of HIV-1 entry is an attractive, yet underexploited therapeutic approach with implications for salvage and preexposure prophylactic regimens, as well as topical microbicides. Using the combination of a field-derived bioactive conformation template to perform virtual screening and iterative bioisosteric replacements, coupled with in silico predictions of absorption, distribution, metabolism, and excretion, we have identified new leads for HIV-1 entry inhibitors.
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关键词
ADME,AMLV,BBB,BIF,CNS,DCM,DiEA,DIPEA,DMF,EtOAc,HATU,hERG,HIA,HPLC,HR,IC50,PBMCs,Pd/C,TC50,TFA,THF
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